5M69

Thermolysin in complex with inhibitor and xenon

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-10-06
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.400000
Spacegroup name	P 61 2 2
Unit cell lengths	92.476, 92.476, 129.938
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.238 - 1.440
R-factor	0.1099
Rwork	0.108
R-free	0.14050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8tln
RMSD bond length	0.013
RMSD bond angle	1.173
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.530
High resolution limit [Å]	1.440	1.440
Rmerge		0.486
Number of reflections	59253
<I/σ(I)>	28.01	8.05
Completeness [%]	99.0	97.2
Redundancy	37.22	8.05

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291.15	50 MM TRIS/HCL, 1.9 M CSCL, 50% DMSO